N-(cyclopropylmethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 850945
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(CC1CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(CC1CC1)C
• InChI: InChI=1S/C21H22N2O4/c1-23(11-14-3-4-14)21(24)19-12-27-20(22-19)13-26-18-8-6-15-5-7-17(25-2)9-16(15)10-18/h5-10,12,14H,3-4,11,13H2,1-2H3
• InChIKey: FNLACOGRBOQMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.851331
• LogD (pH = 7.4): 2.851331
• Log P: 2.851331
• 摩尔折射率: 100.5254 cm^3
• 极化性: 39.749798 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7